ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate

C29H29BrN4O7 — CID 4693234

IUPACethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNC(=O)C(C)C(=O)Nc3ccccc3Br)cc2OC)cc1
InChIInChI=1S/C29H29BrN4O7/c1-4-40-29(38)20-10-12-21(13-11-20)32-26(35)17-41-24-14-9-19(15-25(24)39-3)16-31-34-28(37)18(2)27(36)33-23-8-6-5-7-22(23)30/h5-16,18H,4,17H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyPCZMMLLUVHSDND-UHFFFAOYSA-N
MW625.48 g/mol
LogP4.38
Rot. Bonds12

About ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate (PubChem CID 4693234) has the molecular formula C29H29BrN4O7 and a molecular weight of 625.48 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate
PubChem CID4693234
Molecular FormulaC29H29BrN4O7
Molecular Weight625.48 g/mol
Exact Mass624.12
IUPAC Nameethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNC(=O)C(C)C(=O)Nc3ccccc3Br)cc2OC)cc1
InChIInChI=1S/C29H29BrN4O7/c1-4-40-29(38)20-10-12-21(13-11-20)32-26(35)17-41-24-14-9-19(15-25(24)39-3)16-31-34-28(37)18(2)27(36)33-23-8-6-5-7-22(23)30/h5-16,18H,4,17H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyPCZMMLLUVHSDND-UHFFFAOYSA-N
XLogP4.38
TPSA144.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.48
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromophenyl)-N'-[(3-methoxy-4-methylphenyl)methylideneamino]-2-methylpropanediamide
CID 5180733
ethyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990528
N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide
CID 3897659
N-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 4687352
N-(2-bromophenyl)-N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylpropanediamide
CID 3487671
ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4688879
N-(2-bromophenyl)-2-methyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]propanediamide
CID 4285375
ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4222170
ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
CID 169383326
methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 5196442
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 5138662
N-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3517800

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate (CID 4693234) is ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNC(=O)C(C)C(=O)Nc3ccccc3Br)cc2OC)cc1.
What is the InChIKey of ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate?
The InChIKey is PCZMMLLUVHSDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O7/c1-4-40-29(38)20-10-12-21(13-11-20)32-26(35)17-41-24-14-9-19(15-25(24)39-3)16-31-34-28(37)18(2)27(36)33-23-8-6-5-7-22(23)30/h5-16,18H,4,17H2,1-3H3,(H,32,35)(H,33,36)(H,34,37).
What are the key properties of ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate?
ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate has a molecular weight of 625.48 g/mol, XLogP of 4.38, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 4693234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).